PERTURBATION-THEORY OF PURE QUADRUPOLAR HARD GAUSSIAN OVERLAP FLUIDS

被引：22
|
作者：
BOUBLIK, T
机构：
[1] Institute of Chemical Process Fundamentals, Czechoslovak Academy of Sciences, Prague 6
来源：
MOLECULAR PHYSICS | 1990年 / 69卷 / 03期
关键词：
D O I：
10.1080/00268979000100361
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A perturbation theory of hard gaussian overlap (HGO) models with electrostatic interactions is proposed. The essentially u -type perturbation method is developed to describe the behaviour of the prolate HGO models with permanent multipole moments. The prolate HGO model with the permanent quadrupole moment is considered in detail and the calculated thermodynamic data are compared with the MC results for the corresponding quadrupolar hard dumbells. A fair agreement is found for the compressibility factor as well as the free and internal energy. © 1990 Taylor & Francis Group, LLC.
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页码：497 / 505
页数：9
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